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26172-55-4 molecular structure
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5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one

ChemBase ID: 128352
Molecular Formular: C4H4ClNOS
Molecular Mass: 149.59866
Monoisotopic Mass: 148.97021243
SMILES and InChIs

SMILES:
Clc1sn(c(=O)c1)C
Canonical SMILES:
Cn1sc(cc1=O)Cl
InChI:
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChIKey:
DHNRXBZYEKSXIM-UHFFFAOYSA-N

Cite this record

CBID:128352 http://www.chembase.cn/molecule-128352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one
IUPAC Traditional name
methylchloroisothiazolinone
Synonyms
Chloromethylisothiazolinone
Chloromethylisothiazolone
Methylchloroisothiazolinone
Methylchloroisothiazolone
CMI
CMIT
MCI
MCIT
Methylchloroisothiazolinone
5-Chloro-2-methyl-3(2H)-isothiazolone
5-Chloro-2-methyl-4-isothiazolin-3-one solution
2-Methyl-5-chloro-3-isothiazolone
2-Methyl-5-chloroisothiazolin-3-one
A 33
Bioace
HS 818
Kathon CG 5243
Kathon IXE
5-Chloro-2-methyl-3-isothiazolone
5-Chloro-2-methyl-4-isothiazolin-3-one
5-氯-2-甲基-3(2H)-异噻唑酮
5-氯-2-甲基-4-异噻唑啉-3-酮 溶液
CAS Number
26172-55-4
MDL Number
MFCD00792550
Beilstein Number
1210149
PubChem SID
24845010
162222660
PubChem CID
33344
CHEBI ID
53621
Chemspider ID
30800
Unique Ingredient Identifier
DEL7T5QRPN
Wikipedia Title
Methylchloroisothiazolinone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3513124  LogD (pH = 7.4) 1.3513124 
Log P 1.3513124  Molar Refractivity 44.5193 cm3
Polarizability 13.3460655 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
miscible with in water expand Show data source
Apperance
colorless liquid expand Show data source
Yellow Solid expand Show data source
Melting Point
42-45°C expand Show data source
Density
1.02 g/cm3, liquid expand Show data source
Refractive Index
n20/D 1.378 expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1760 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34-42/43 expand Show data source
R23/24/25 R34 R43 R50/53 expand Show data source
Safety Statements
(S2) S26 S28 S36/37/39 S45 S60 S61 expand Show data source
23-26-36/37-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1760 8/PG 2 expand Show data source
Purity
98% expand Show data source
Concentration
~1.2% in H2O expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~0.3% 2-methyl-4-isothiazolin-3-one expand Show data source
~1% magnesium chloride expand Show data source
~25% magnesium nitrate expand Show data source
Empirical Formula (Hill Notation)
C4H4ClNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC Wikipedia Wikipedia
Sigma Aldrich - 00344 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Toronto Research Chemicals - C369235 external link
A isothiazolidin-3-one derivative as antimicrobial. It was tested for inhibition of PCAF activity. 5-Chloroisothiazolinones showed the most potent inhibition of PCAF.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sadhale, P.P., et al.: J. Biol. Chem., 279, 33716 (2004)
  • • Thomsen, R., et al.: J. Med. Chem., 49, 3315 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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